1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine

C22H23N5O2 — CID 10221929

IUPAC1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
SMILESCOc1cc(/N=C(\NC#N)Nc2cccc(C(C)(C)C)c2)ccc1-c1cnco1
InChIInChI=1S/C22H23N5O2/c1-22(2,3)15-6-5-7-16(10-15)26-21(25-13-23)27-17-8-9-18(19(11-17)28-4)20-12-24-14-29-20/h5-12,14H,1-4H3,(H2,25,26,27)
InChIKeyKIZOTBBFIJQWND-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.82
Rot. Bonds4

About 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine

1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine (PubChem CID 10221929) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine.

Molecular Properties

Compound Name1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
PubChem CID10221929
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC Name1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine
SMILESCOc1cc(/N=C(\NC#N)Nc2cccc(C(C)(C)C)c2)ccc1-c1cnco1
InChIInChI=1S/C22H23N5O2/c1-22(2,3)15-6-5-7-16(10-15)26-21(25-13-23)27-17-8-9-18(19(11-17)28-4)20-12-24-14-29-20/h5-12,14H,1-4H3,(H2,25,26,27)
InChIKeyKIZOTBBFIJQWND-UHFFFAOYSA-N
XLogP4.82
TPSA95.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The IUPAC name of 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine (CID 10221929) is 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine.
What is the SMILES notation for 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The canonical SMILES for 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine is COc1cc(/N=C(\NC#N)Nc2cccc(C(C)(C)C)c2)ccc1-c1cnco1.
What is the InChIKey of 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
The InChIKey is KIZOTBBFIJQWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c1-22(2,3)15-6-5-7-16(10-15)26-21(25-13-23)27-17-8-9-18(19(11-17)28-4)20-12-24-14-29-20/h5-12,14H,1-4H3,(H2,25,26,27).
What are the key properties of 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine?
1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine has a molecular weight of 389.46 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylphenyl)-3-cyano-2-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]guanidine is sourced from PubChem (CID 10221929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).